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Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view
Soleymanibrojeni, Mohammad1,2; Shi, Hongwei1; Liu, Fuchun1; Han, En-Hou1
Corresponding AuthorShi, Hongwei(hwshi@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn)
2020-06-01
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume307Pages:10
AbstractIn this work, we used atomistic level simulations to study water molecules confined between an epoxy layer and alumina substrate. Water is responsible for many complex reactions at the interface of substrate, which makes understanding characteristic properties of water at this particular confinement essential. Three different confinement sizes were selected. The substrate is hydroxylated gamma alumina and the organic coating layer is constructed with epoxy molecules. Different properties such as density, mobility and displacement, intermolecular structures, power spectra, and hydrogen bond energy of water molecules were obtained. The results are studied in connection with the size of confinement. It is shown that the properties of water in this type of confinement are different from the bulk water and as the size of confinement decreases, some of the unique behaviors of water molecules are revealed. (C) 2020 Elsevier B.V. All rights reserved.
KeywordWater at interface Subdiffusion behavior Power spectra RDF SDF Hydrogen bond energy
Funding OrganizationNational Natural Science Foundation of China
DOI10.1016/j.molliq.2020.112976
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51571202]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000536900800061
PublisherELSEVIER
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/139179
Collection中国科学院金属研究所
Corresponding AuthorShi, Hongwei; Han, En-Hou
Affiliation1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Peoples R China
Recommended Citation
GB/T 7714
Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,et al. Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,307:10.
APA Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,&Han, En-Hou.(2020).Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view.JOURNAL OF MOLECULAR LIQUIDS,307,10.
MLA Soleymanibrojeni, Mohammad,et al."Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view".JOURNAL OF MOLECULAR LIQUIDS 307(2020):10.
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